N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide

C15H13N5O3S — CID 19579486

IUPACN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3[nH]ncc3[N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C15H13N5O3S/c1-8-3-4-10(9(2)5-8)11-7-24-15(17-11)18-14(21)13-12(20(22)23)6-16-19-13/h3-7H,1-2H3,(H,16,19)(H,17,18,21)
InChIKeyDLLIYQRDPCLPQU-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.31
Rot. Bonds4

About N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19579486) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19579486
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC NameN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3[nH]ncc3[N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C15H13N5O3S/c1-8-3-4-10(9(2)5-8)11-7-24-15(17-11)18-14(21)13-12(20(22)23)6-16-19-13/h3-7H,1-2H3,(H,16,19)(H,17,18,21)
InChIKeyDLLIYQRDPCLPQU-UHFFFAOYSA-N
XLogP3.31
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19579486) is N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1ccc(-c2csc(NC(=O)c3[nH]ncc3[N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is DLLIYQRDPCLPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-8-3-4-10(9(2)5-8)11-7-24-15(17-11)18-14(21)13-12(20(22)23)6-16-19-13/h3-7H,1-2H3,(H,16,19)(H,17,18,21).
What are the key properties of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 343.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19579486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).